============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 16 0.840 -10.056 4.644 -3.082 -99.200 -91.000 TRP 17 1.040 -6.259 4.160 -0.759 -99.200 -91.000 TRP6 17 1.020 -6.019 1.851 -0.163 -99.200 -91.000 TYR 18 0.840 0.131 8.963 -8.076 -99.200 -91.000 TYR 34 0.840 2.949 -3.505 -8.361 -99.200 -91.000 PHE 40 1.000 -2.266 2.611 1.436 -99.200 -91.000 TYR 45 0.840 -16.044 -0.752 4.149 -99.200 -91.000 PHE 48 1.000 -17.901 -6.352 0.385 -99.200 -91.000 PHE 60 1.000 0.817 0.752 -3.668 -99.200 -91.000 HIS 63 0.900 10.028 -0.850 -8.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pseA9 ALA 1 HA 0.03 -0.08 0.12 -0.75 4.34 3.65 1pseA9 ALA 1 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 1pseA9 ILE 2 H 0.02 0.07 0.06 -0.55 8.25 7.85 1pseA9 ILE 2 HA 0.01 0.16 0.85 -0.75 4.18 4.45 1pseA9 ILE 2 HB 0.02 -0.05 0.03 -0.04 1.89 1.85 1pseA9 ILE 2 HG12 0.03 -0.10 -0.08 -0.04 1.49 1.30 1pseA9 ILE 2 HG13 0.03 -0.04 -0.07 -0.04 1.21 1.09 1pseA9 ILE 2 HG23 0.02 0.05 -0.10 -0.04 0.93 0.86 1pseA9 ILE 2 HD13 0.02 0.05 -0.10 -0.04 0.88 0.81 1pseA9 GLU 3 H 0.00 0.10 0.07 -0.55 8.60 8.23 1pseA9 GLU 3 HA 0.00 0.13 0.48 -0.75 4.29 4.15 1pseA9 GLU 3 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.02 1pseA9 GLU 3 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.96 1pseA9 GLU 3 HG2 0.00 0.02 -0.05 -0.04 2.34 2.28 1pseA9 GLU 3 HG3 -0.00 0.07 -0.06 -0.04 2.34 2.31 1pseA9 ARG 4 H -0.00 0.15 0.10 -0.55 8.46 8.16 1pseA9 ARG 4 HA -0.01 0.10 0.57 -0.75 4.34 4.25 1pseA9 ARG 4 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.92 1pseA9 ARG 4 HB3 -0.01 0.02 0.04 -0.04 1.80 1.81 1pseA9 ARG 4 HG2 -0.01 0.10 -0.05 -0.04 1.67 1.68 1pseA9 ARG 4 HG3 -0.00 -0.05 -0.04 -0.04 1.67 1.54 1pseA9 ARG 4 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1pseA9 ARG 4 HD3 -0.01 0.07 0.01 -0.04 3.22 3.25 1pseA9 GLY 5 H -0.02 0.28 0.08 -0.55 8.43 8.23 1pseA9 GLY 5 HA2 -0.04 0.21 0.33 -0.51 4.01 3.99 1pseA9 GLY 5 HA3 -0.03 0.01 0.39 -0.51 4.01 3.88 1pseA9 SER 6 H -0.03 0.07 -0.66 -0.55 8.46 7.30 1pseA9 SER 6 HA -0.03 0.16 0.61 -0.75 4.49 4.48 1pseA9 SER 6 HB2 -0.02 0.06 -0.12 -0.04 3.95 3.84 1pseA9 SER 6 HB3 -0.02 -0.01 -0.16 -0.04 3.93 3.71 1pseA9 LYS 7 H -0.03 0.08 0.15 -0.55 8.42 8.07 1pseA9 LYS 7 HA -0.06 0.20 0.60 -0.75 4.32 4.30 1pseA9 LYS 7 HB2 -0.03 -0.10 0.23 -0.04 1.87 1.93 1pseA9 LYS 7 HB3 -0.04 0.03 -0.00 -0.04 1.79 1.74 1pseA9 LYS 7 HG2 -0.05 0.06 -0.07 -0.04 1.46 1.35 1pseA9 LYS 7 HG3 -0.04 0.01 0.04 -0.04 1.46 1.43 1pseA9 LYS 7 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.62 1pseA9 LYS 7 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1pseA9 LYS 7 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 1pseA9 LYS 7 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.77 1pseA9 VAL 8 H -0.06 0.53 0.35 -0.55 8.24 8.50 1pseA9 VAL 8 HA -0.02 0.20 0.82 -0.75 4.13 4.37 1pseA9 VAL 8 HB -0.01 -0.04 -0.19 -0.04 2.12 1.84 1pseA9 VAL 8 HG13 -0.01 0.03 -0.28 -0.04 0.97 0.67 1pseA9 VAL 8 HG23 -0.03 0.07 0.06 -0.04 0.95 1.01 1pseA9 LYS 9 H -0.02 0.51 0.16 -0.55 8.42 8.52 1pseA9 LYS 9 HA -0.00 0.10 0.63 -0.75 4.32 4.29 1pseA9 LYS 9 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.86 1pseA9 LYS 9 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.90 1pseA9 LYS 9 HG2 -0.02 0.17 -0.28 -0.04 1.46 1.28 1pseA9 LYS 9 HG3 -0.03 -0.00 -0.18 -0.04 1.46 1.21 1pseA9 LYS 9 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.55 1pseA9 LYS 9 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1pseA9 LYS 9 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1pseA9 LYS 9 HE3 -0.00 0.09 -0.15 -0.04 2.99 2.88 1pseA9 ILE 10 H 0.04 0.45 0.38 -0.55 8.25 8.57 1pseA9 ILE 10 HA -0.25 -0.01 0.42 -0.75 4.18 3.58 1pseA9 ILE 10 HB 0.05 0.07 0.15 -0.04 1.89 2.12 1pseA9 ILE 10 HG12 0.31 0.15 0.05 -0.04 1.49 1.96 1pseA9 ILE 10 HG13 0.55 -0.06 -0.11 -0.04 1.21 1.55 1pseA9 ILE 10 HG23 -0.76 -0.05 -0.12 -0.04 0.93 -0.05 1pseA9 ILE 10 HD13 0.07 -0.03 -0.14 -0.04 0.88 0.74 1pseA9 LEU 11 H -0.22 0.32 0.29 -0.55 8.37 8.21 1pseA9 LEU 11 HA 0.29 0.18 0.84 -0.75 4.35 4.90 1pseA9 LEU 11 HB2 -0.02 0.31 0.10 -0.04 1.64 1.99 1pseA9 LEU 11 HB3 0.04 -0.10 0.10 -0.04 1.64 1.64 1pseA9 LEU 11 HG 0.05 -0.01 -0.06 -0.04 1.64 1.57 1pseA9 LEU 11 HD13 0.15 -0.01 0.02 -0.04 0.93 1.04 1pseA9 LEU 11 HD23 0.01 0.03 -0.37 -0.04 0.89 0.52 1pseA9 ARG 12 H -0.28 -0.01 -0.06 -0.55 8.46 7.56 1pseA9 ARG 12 HA -0.15 0.00 0.40 -0.75 4.34 3.83 1pseA9 ARG 12 HB2 -0.20 -0.03 0.06 -0.04 1.90 1.69 1pseA9 ARG 12 HB3 0.02 -0.02 -0.15 -0.04 1.80 1.60 1pseA9 ARG 12 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.58 1pseA9 ARG 12 HG3 0.09 0.04 -0.04 -0.04 1.67 1.71 1pseA9 ARG 12 HD2 -0.03 0.11 -0.74 -0.04 3.22 2.53 1pseA9 ARG 12 HD3 -0.11 -0.14 -0.33 -0.04 3.22 2.59 1pseA9 LYS 13 H -0.28 0.09 0.16 -0.55 8.42 7.83 1pseA9 LYS 13 HA -1.22 0.12 0.36 -0.75 4.32 2.83 1pseA9 LYS 13 HB2 -0.17 -0.11 0.21 -0.04 1.87 1.76 1pseA9 LYS 13 HB3 -0.19 0.03 0.05 -0.04 1.79 1.64 1pseA9 LYS 13 HG2 -0.12 -0.00 0.05 -0.04 1.46 1.35 1pseA9 LYS 13 HG3 -0.35 0.08 0.06 -0.04 1.46 1.20 1pseA9 LYS 13 HD2 -0.18 0.10 0.15 -0.04 1.69 1.72 1pseA9 LYS 13 HD3 -0.09 -0.06 0.10 -0.04 1.68 1.59 1pseA9 LYS 13 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 1pseA9 LYS 13 HE3 -0.04 0.02 0.03 -0.04 2.99 2.96 1pseA9 GLU 14 H -0.13 0.06 -0.01 -0.55 8.60 7.98 1pseA9 GLU 14 HA -0.05 0.12 0.49 -0.75 4.29 4.10 1pseA9 GLU 14 HB2 -0.04 -0.04 0.18 -0.04 2.09 2.14 1pseA9 GLU 14 HB3 -0.04 0.01 0.10 -0.04 1.99 2.02 1pseA9 GLU 14 HG2 -0.02 0.04 0.01 -0.04 2.34 2.32 1pseA9 GLU 14 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1pseA9 SER 15 H 0.00 0.53 0.22 -0.55 8.46 8.67 1pseA9 SER 15 HA -0.06 0.11 0.68 -0.75 4.49 4.46 1pseA9 SER 15 HB2 0.05 0.33 -0.29 -0.04 3.95 4.00 1pseA9 SER 15 HB3 0.11 -0.24 -0.15 -0.04 3.93 3.60 1pseA9 TYR 16 H -0.24 0.18 0.09 -0.55 8.29 7.76 1pseA9 TYR 16 HA -0.22 0.13 0.41 -0.75 4.56 4.12 1pseA9 TYR 16 HB2 -0.49 0.02 0.08 -0.04 3.06 2.63 1pseA9 TYR 16 HB3 -1.34 -0.03 0.01 -0.04 2.98 1.58 1pseA9 TYR 16 HD2 -0.54 0.00 -0.02 -0.04 7.15 6.55 1pseA9 TYR 16 HE2 0.18 -0.03 -0.06 -0.04 6.85 6.90 1pseA9 TRP 17 H -0.16 -0.03 -0.56 -0.55 7.97 6.67 1pseA9 TRP 17 HA -0.26 0.26 0.75 -0.75 4.62 4.62 1pseA9 TRP 17 HB2 -0.48 -0.04 -0.10 -0.04 3.23 2.58 1pseA9 TRP 17 HB3 -0.25 0.02 0.04 -0.04 3.23 3.00 1pseA9 TRP 17 HD1 -0.58 0.22 -0.06 -0.04 7.22 6.75 1pseA9 TRP 17 HE1 -0.27 -0.03 -0.16 -0.04 10.20 9.70 1pseA9 TRP 17 HE3 -1.70 0.01 -0.20 -0.04 7.59 5.66 1pseA9 TRP 17 HZ2 0.12 -0.08 -0.28 -0.04 7.44 7.15 1pseA9 TRP 17 HZ3 -0.12 0.00 -0.43 -0.04 7.13 6.54 1pseA9 TRP 17 HH2 0.04 -0.11 -0.17 -0.04 7.19 6.91 1pseA9 TYR 18 H 0.13 0.35 -0.25 -0.55 8.29 7.97 1pseA9 TYR 18 HA -0.02 -0.02 0.38 -0.75 4.56 4.15 1pseA9 TYR 18 HB2 -0.02 0.07 0.14 -0.04 3.06 3.21 1pseA9 TYR 18 HB3 -0.01 -0.02 0.20 -0.04 2.98 3.11 1pseA9 TYR 18 HD2 -0.04 -0.09 -0.12 -0.04 7.15 6.86 1pseA9 TYR 18 HE2 -0.02 -0.05 -0.05 -0.04 6.85 6.69 1pseA9 GLY 19 H -0.15 0.34 0.22 -0.55 8.43 8.30 1pseA9 GLY 19 HA2 -0.37 -0.00 0.34 -0.51 4.01 3.47 1pseA9 GLY 19 HA3 -0.32 0.15 0.76 -0.51 4.01 4.09 1pseA9 ASP 20 H 0.01 0.33 -0.05 -0.55 8.40 8.14 1pseA9 ASP 20 HA -0.02 0.18 0.91 -0.75 4.63 4.95 1pseA9 ASP 20 HB2 0.03 0.02 -0.12 -0.04 2.71 2.60 1pseA9 ASP 20 HB3 0.10 0.04 0.00 -0.04 2.70 2.80 1pseA9 VAL 21 H 0.01 0.12 0.19 -0.55 8.24 8.01 1pseA9 VAL 21 HA 0.02 0.20 0.98 -0.75 4.13 4.58 1pseA9 VAL 21 HB -0.04 -0.01 0.02 -0.04 2.12 2.05 1pseA9 VAL 21 HG13 -0.05 0.02 -0.20 -0.04 0.97 0.71 1pseA9 VAL 21 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 1pseA9 GLY 22 H -0.09 0.38 0.33 -0.55 8.43 8.50 1pseA9 GLY 22 HA2 -0.40 0.15 0.89 -0.51 4.01 4.14 1pseA9 GLY 22 HA3 -0.80 0.02 0.33 -0.51 4.01 3.06 1pseA9 THR 23 H -0.36 0.33 0.18 -0.55 8.28 7.88 1pseA9 THR 23 HA -0.13 0.18 0.62 -0.75 4.39 4.31 1pseA9 THR 23 HB -0.15 -0.03 0.14 -0.04 4.32 4.24 1pseA9 THR 23 HG23 -0.07 0.04 -0.10 -0.04 1.22 1.05 1pseA9 VAL 24 H -0.08 0.53 0.19 -0.55 8.24 8.33 1pseA9 VAL 24 HA -0.05 -0.04 0.43 -0.75 4.13 3.72 1pseA9 VAL 24 HB -0.03 -0.32 0.21 -0.04 2.12 1.93 1pseA9 VAL 24 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1pseA9 VAL 24 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 1pseA9 ALA 25 H -0.03 0.36 0.41 -0.55 8.40 8.60 1pseA9 ALA 25 HA -0.03 0.12 0.80 -0.75 4.34 4.48 1pseA9 ALA 25 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1pseA9 SER 26 H 0.01 0.33 0.31 -0.55 8.46 8.56 1pseA9 SER 26 HA 0.01 0.04 0.38 -0.75 4.49 4.16 1pseA9 SER 26 HB2 0.01 -0.05 -0.34 -0.04 3.95 3.53 1pseA9 SER 26 HB3 0.01 0.09 0.06 -0.04 3.93 4.05 1pseA9 ILE 27 H 0.02 0.17 0.17 -0.55 8.25 8.06 1pseA9 ILE 27 HA 0.03 0.12 0.95 -0.75 4.18 4.53 1pseA9 ILE 27 HB 0.02 0.02 0.04 -0.04 1.89 1.92 1pseA9 ILE 27 HG12 0.03 0.02 -0.06 -0.04 1.49 1.44 1pseA9 ILE 27 HG13 0.04 -0.02 -0.06 -0.04 1.21 1.13 1pseA9 ILE 27 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.73 1pseA9 ILE 27 HD13 0.02 0.04 -0.35 -0.04 0.88 0.55 1pseA9 ASP 28 H 0.03 0.18 -0.07 -0.55 8.40 8.00 1pseA9 ASP 28 HA 0.02 0.14 0.84 -0.75 4.63 4.87 1pseA9 ASP 28 HB2 0.03 0.05 -0.11 -0.04 2.71 2.64 1pseA9 ASP 28 HB3 0.03 -0.08 0.28 -0.04 2.70 2.89 1pseA9 LYS 29 H 0.02 0.20 -0.02 -0.55 8.42 8.06 1pseA9 LYS 29 HA 0.02 0.01 0.46 -0.75 4.32 4.06 1pseA9 LYS 29 HB2 0.01 0.01 0.18 -0.04 1.87 2.03 1pseA9 LYS 29 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1pseA9 LYS 29 HG2 0.02 -0.07 -0.05 -0.04 1.46 1.31 1pseA9 LYS 29 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1pseA9 LYS 29 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1pseA9 LYS 29 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1pseA9 LYS 29 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1pseA9 LYS 29 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1pseA9 SER 30 H 0.01 0.21 0.30 -0.55 8.46 8.44 1pseA9 SER 30 HA 0.01 0.24 0.92 -0.75 4.49 4.90 1pseA9 SER 30 HB2 0.01 -0.20 0.16 -0.04 3.95 3.88 1pseA9 SER 30 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 1pseA9 GLY 31 H 0.01 0.06 0.22 -0.55 8.43 8.17 1pseA9 GLY 31 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1pseA9 GLY 31 HA3 -0.00 0.17 0.62 -0.51 4.01 4.28 1pseA9 ILE 32 H -0.01 -0.02 0.09 -0.55 8.25 7.77 1pseA9 ILE 32 HA -0.05 0.09 0.36 -0.75 4.18 3.83 1pseA9 ILE 32 HB -0.05 -0.08 0.05 -0.04 1.89 1.78 1pseA9 ILE 32 HG12 0.01 -0.08 0.04 -0.04 1.49 1.41 1pseA9 ILE 32 HG13 0.01 -0.08 -0.54 -0.04 1.21 0.56 1pseA9 ILE 32 HG23 -0.01 0.03 0.02 -0.04 0.93 0.93 1pseA9 ILE 32 HD13 0.03 0.04 -0.08 -0.04 0.88 0.83 1pseA9 ILE 33 H -0.19 0.13 0.14 -0.55 8.25 7.79 1pseA9 ILE 33 HA -0.12 0.14 0.47 -0.75 4.18 3.92 1pseA9 ILE 33 HB -0.26 0.04 0.13 -0.04 1.89 1.77 1pseA9 ILE 33 HG12 -0.73 -0.04 -0.07 -0.04 1.49 0.60 1pseA9 ILE 33 HG13 -0.09 0.00 0.15 -0.04 1.21 1.22 1pseA9 ILE 33 HG23 -1.25 -0.03 -0.01 -0.04 0.93 -0.40 1pseA9 ILE 33 HD13 -0.09 0.01 0.03 -0.04 0.88 0.79 1pseA9 TYR 34 H -0.17 0.02 -0.37 -0.55 8.29 7.23 1pseA9 TYR 34 HA 0.02 0.14 0.49 -0.75 4.56 4.46 1pseA9 TYR 34 HB2 -0.03 0.01 0.01 -0.04 3.06 3.01 1pseA9 TYR 34 HB3 -0.02 -0.03 -0.55 -0.04 2.98 2.34 1pseA9 TYR 34 HD2 0.01 0.03 -0.11 -0.04 7.15 7.04 1pseA9 TYR 34 HE2 0.07 0.01 -0.03 -0.04 6.85 6.86 1pseA9 PRO 35 HA 0.05 0.08 0.53 -0.51 4.44 4.58 1pseA9 PRO 35 HB2 0.04 -0.03 0.03 -0.04 2.28 2.28 1pseA9 PRO 35 HB3 0.03 -0.14 0.18 -0.04 2.02 2.06 1pseA9 PRO 35 HG2 0.05 -0.04 0.02 -0.04 2.03 2.02 1pseA9 PRO 35 HG3 0.04 0.10 0.01 -0.04 2.03 2.13 1pseA9 PRO 35 HD2 0.10 0.02 0.14 -0.04 3.68 3.91 1pseA9 PRO 35 HD3 0.05 0.29 -0.63 -0.04 3.65 3.31 1pseA9 VAL 36 H 0.11 0.23 -0.07 -0.55 8.24 7.96 1pseA9 VAL 36 HA 0.06 0.04 0.76 -0.75 4.13 4.24 1pseA9 VAL 36 HB 0.13 0.16 -0.02 -0.04 2.12 2.35 1pseA9 VAL 36 HG13 0.07 0.03 -0.04 -0.04 0.97 0.98 1pseA9 VAL 36 HG23 0.06 -0.04 -0.04 -0.04 0.95 0.89 1pseA9 ILE 37 H 0.06 0.41 0.24 -0.55 8.25 8.41 1pseA9 ILE 37 HA 0.08 0.35 0.89 -0.75 4.18 4.75 1pseA9 ILE 37 HB 0.04 0.00 -0.26 -0.04 1.89 1.63 1pseA9 ILE 37 HG12 0.06 -0.01 -0.17 -0.04 1.49 1.32 1pseA9 ILE 37 HG13 0.09 0.02 -0.22 -0.04 1.21 1.05 1pseA9 ILE 37 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.88 1pseA9 ILE 37 HD13 0.02 0.04 -0.24 -0.04 0.88 0.66 1pseA9 VAL 38 H 0.26 0.42 0.17 -0.55 8.24 8.53 1pseA9 VAL 38 HA -0.04 0.01 0.66 -0.75 4.13 4.01 1pseA9 VAL 38 HB 0.41 -0.03 -0.07 -0.04 2.12 2.39 1pseA9 VAL 38 HG13 -0.45 0.07 -0.18 -0.04 0.97 0.37 1pseA9 VAL 38 HG23 0.28 0.01 -0.16 -0.04 0.95 1.04 1pseA9 ARG 39 H -0.40 0.15 -0.10 -0.55 8.46 7.56 1pseA9 ARG 39 HA -0.18 0.39 0.97 -0.75 4.34 4.76 1pseA9 ARG 39 HB2 -0.14 0.06 0.10 -0.04 1.90 1.88 1pseA9 ARG 39 HB3 -0.25 -0.19 0.25 -0.04 1.80 1.58 1pseA9 ARG 39 HG2 -0.19 -0.12 -0.16 -0.04 1.67 1.16 1pseA9 ARG 39 HG3 -0.11 0.18 0.15 -0.04 1.67 1.85 1pseA9 ARG 39 HD2 -0.08 0.04 0.01 -0.04 3.22 3.15 1pseA9 ARG 39 HD3 -0.10 -0.08 -0.02 -0.04 3.22 2.99 1pseA9 PHE 40 H -0.18 0.56 0.18 -0.55 8.34 8.35 1pseA9 PHE 40 HA -0.38 0.11 0.86 -0.75 4.62 4.46 1pseA9 PHE 40 HB2 -1.54 -0.00 -0.11 -0.04 3.15 1.46 1pseA9 PHE 40 HB3 -1.45 -0.08 -0.02 -0.04 3.06 1.48 1pseA9 PHE 40 HD2 -0.34 0.05 -0.27 -0.04 7.28 6.68 1pseA9 PHE 40 HE2 0.23 -0.03 -0.23 -0.04 7.38 7.31 1pseA9 PHE 40 HZ 0.53 -0.02 -0.19 -0.04 7.32 7.60 1pseA9 ASN 41 H -0.18 0.15 0.17 -0.55 8.53 8.12 1pseA9 ASN 41 HA -0.08 0.11 0.47 -0.75 4.76 4.51 1pseA9 ASN 41 HB2 -0.09 -0.04 0.15 -0.04 2.88 2.86 1pseA9 ASN 41 HB3 -0.05 0.02 0.02 -0.04 2.79 2.74 1pseA9 ASN 41 HD21 -0.07 -0.00 0.04 -0.04 7.03 6.96 1pseA9 ASN 41 HD22 -0.06 0.02 0.01 -0.04 7.74 7.66 1pseA9 LYS 42 H -0.28 -0.07 -0.22 -0.55 8.42 7.29 1pseA9 LYS 42 HA 0.05 0.06 0.34 -0.75 4.32 4.02 1pseA9 LYS 42 HB2 -0.29 -0.01 0.04 -0.04 1.87 1.57 1pseA9 LYS 42 HB3 0.24 -0.03 -0.17 -0.04 1.79 1.79 1pseA9 LYS 42 HG2 0.33 0.07 -0.03 -0.04 1.46 1.80 1pseA9 LYS 42 HG3 0.45 -0.11 0.04 -0.04 1.46 1.80 1pseA9 LYS 42 HD2 0.15 0.01 0.03 -0.04 1.69 1.85 1pseA9 LYS 42 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 1pseA9 LYS 42 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1pseA9 LYS 42 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 1pseA9 VAL 43 H 0.23 0.17 0.10 -0.55 8.24 8.19 1pseA9 VAL 43 HA 0.09 0.01 0.71 -0.75 4.13 4.18 1pseA9 VAL 43 HB -0.09 -0.04 0.09 -0.04 2.12 2.04 1pseA9 VAL 43 HG13 -0.90 -0.04 -0.09 -0.04 0.97 -0.11 1pseA9 VAL 43 HG23 0.03 0.07 -0.23 -0.04 0.95 0.79 1pseA9 ASN 44 H 0.08 0.09 0.06 -0.55 8.53 8.21 1pseA9 ASN 44 HA -0.08 0.11 0.73 -0.75 4.76 4.77 1pseA9 ASN 44 HB2 -0.09 -0.03 0.05 -0.04 2.88 2.77 1pseA9 ASN 44 HB3 -0.07 0.03 0.19 -0.04 2.79 2.90 1pseA9 ASN 44 HD21 -0.53 -0.00 -0.00 -0.04 7.03 6.45 1pseA9 ASN 44 HD22 -0.38 0.03 -0.03 -0.04 7.74 7.31 1pseA9 TYR 45 H -0.04 0.22 0.11 -0.55 8.29 8.02 1pseA9 TYR 45 HA -0.12 0.17 0.51 -0.75 4.56 4.36 1pseA9 TYR 45 HB2 -0.16 -0.12 0.20 -0.04 3.06 2.95 1pseA9 TYR 45 HB3 -0.39 0.15 0.02 -0.04 2.98 2.71 1pseA9 TYR 45 HD2 -0.01 0.08 0.01 -0.04 7.15 7.19 1pseA9 TYR 45 HE2 0.06 0.11 0.01 -0.04 6.85 6.98 1pseA9 ASN 46 H -0.03 0.03 0.10 -0.55 8.53 8.09 1pseA9 ASN 46 HA -0.08 -0.02 0.31 -0.75 4.76 4.21 1pseA9 ASN 46 HB2 -0.07 -0.09 -0.22 -0.04 2.88 2.46 1pseA9 ASN 46 HB3 -0.00 0.29 0.02 -0.04 2.79 3.06 1pseA9 ASN 46 HD21 -0.07 -0.04 0.03 -0.04 7.03 6.91 1pseA9 ASN 46 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.69 1pseA9 GLY 47 H -0.29 -0.05 -0.26 -0.55 8.43 7.28 1pseA9 GLY 47 HA2 -0.17 -0.04 0.27 -0.51 4.01 3.57 1pseA9 GLY 47 HA3 -0.14 0.28 0.83 -0.51 4.01 4.46 1pseA9 PHE 48 H 0.03 0.14 0.09 -0.55 8.34 8.05 1pseA9 PHE 48 HA 0.00 0.03 0.25 -0.75 4.62 4.15 1pseA9 PHE 48 HB2 0.03 0.01 0.16 -0.04 3.15 3.31 1pseA9 PHE 48 HB3 0.02 -0.02 0.01 -0.04 3.06 3.04 1pseA9 PHE 48 HD2 0.07 -0.09 -0.15 -0.04 7.28 7.07 1pseA9 PHE 48 HE2 0.08 -0.04 -0.14 -0.04 7.38 7.24 1pseA9 PHE 48 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 1pseA9 SER 49 H -0.21 -0.09 -0.67 -0.55 8.46 6.95 1pseA9 SER 49 HA -0.39 0.07 0.43 -0.75 4.49 3.85 1pseA9 SER 49 HB2 -0.41 -0.07 0.06 -0.04 3.95 3.50 1pseA9 SER 49 HB3 -0.23 -0.03 0.13 -0.04 3.93 3.76 1pseA9 GLY 50 H 0.02 0.33 0.33 -0.55 8.43 8.56 1pseA9 GLY 50 HA2 -0.05 0.07 0.60 -0.51 4.01 4.12 1pseA9 GLY 50 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 1pseA9 SER 51 H -0.05 0.00 0.08 -0.55 8.46 7.94 1pseA9 SER 51 HA 0.15 0.04 0.29 -0.75 4.49 4.21 1pseA9 SER 51 HB2 0.03 -0.06 -0.30 -0.04 3.95 3.58 1pseA9 SER 51 HB3 0.05 0.14 0.13 -0.04 3.93 4.21 1pseA9 ALA 52 H 0.09 0.06 0.10 -0.55 8.40 8.10 1pseA9 ALA 52 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 1pseA9 ALA 52 HB3 0.06 0.05 -0.04 -0.04 1.41 1.43 1pseA9 GLY 53 H 0.12 0.26 0.30 -0.55 8.43 8.57 1pseA9 GLY 53 HA2 0.07 0.01 0.44 -0.51 4.01 4.03 1pseA9 GLY 53 HA3 0.10 0.00 0.32 -0.51 4.01 3.92 1pseA9 GLY 54 H 0.09 0.23 0.21 -0.55 8.43 8.41 1pseA9 GLY 54 HA2 0.09 0.02 0.27 -0.51 4.01 3.88 1pseA9 GLY 54 HA3 0.07 0.07 0.26 -0.51 4.01 3.90 1pseA9 LEU 55 H 0.02 0.02 0.08 -0.55 8.37 7.94 1pseA9 LEU 55 HA 0.09 0.24 0.83 -0.75 4.35 4.75 1pseA9 LEU 55 HB2 0.18 -0.21 0.26 -0.04 1.64 1.82 1pseA9 LEU 55 HB3 0.20 0.07 0.12 -0.04 1.64 1.99 1pseA9 LEU 55 HG 0.06 0.08 -0.01 -0.04 1.64 1.72 1pseA9 LEU 55 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.89 1pseA9 LEU 55 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 1pseA9 ASN 56 H 0.24 -0.01 0.15 -0.55 8.53 8.37 1pseA9 ASN 56 HA 0.06 0.19 0.38 -0.75 4.76 4.64 1pseA9 ASN 56 HB2 0.05 0.24 0.03 -0.04 2.88 3.17 1pseA9 ASN 56 HB3 0.01 -0.00 0.22 -0.04 2.79 2.98 1pseA9 ASN 56 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1pseA9 ASN 56 HD22 0.03 -0.07 -0.05 -0.04 7.74 7.61 1pseA9 THR 57 H 0.34 -0.02 -0.55 -0.55 8.28 7.51 1pseA9 THR 57 HA 0.32 0.34 0.73 -0.75 4.39 5.03 1pseA9 THR 57 HB 0.12 -0.02 -0.06 -0.04 4.32 4.32 1pseA9 THR 57 HG23 0.06 0.05 -0.22 -0.04 1.22 1.07 1pseA9 ASN 58 H 0.61 0.33 0.11 -0.55 8.53 9.04 1pseA9 ASN 58 HA 0.01 0.18 0.92 -0.75 4.76 5.12 1pseA9 ASN 58 HB2 0.54 -0.03 -0.09 -0.04 2.88 3.25 1pseA9 ASN 58 HB3 -0.60 0.06 -0.16 -0.04 2.79 2.04 1pseA9 ASN 58 HD21 -0.95 -0.05 -0.05 -0.04 7.03 5.94 1pseA9 ASN 58 HD22 -0.70 -0.01 -0.15 -0.04 7.74 6.84 1pseA9 ASN 59 H -0.32 0.10 0.15 -0.55 8.53 7.91 1pseA9 ASN 59 HA -0.09 0.42 0.78 -0.75 4.76 5.12 1pseA9 ASN 59 HB2 -0.10 -0.12 0.15 -0.04 2.88 2.77 1pseA9 ASN 59 HB3 0.06 0.27 0.11 -0.04 2.79 3.19 1pseA9 ASN 59 HD21 0.03 0.17 0.02 -0.04 7.03 7.21 1pseA9 ASN 59 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 1pseA9 PHE 60 H 0.06 0.58 0.11 -0.55 8.34 8.54 1pseA9 PHE 60 HA -0.32 0.08 0.66 -0.75 4.62 4.29 1pseA9 PHE 60 HB2 0.05 -0.03 -0.20 -0.04 3.15 2.93 1pseA9 PHE 60 HB3 -0.03 0.04 -0.13 -0.04 3.06 2.89 1pseA9 PHE 60 HD2 -0.06 -0.05 -0.07 -0.04 7.28 7.05 1pseA9 PHE 60 HE2 0.10 -0.02 -0.11 -0.04 7.38 7.31 1pseA9 PHE 60 HZ -0.04 -0.09 -0.13 -0.04 7.32 7.02 1pseA9 ALA 61 H 0.23 0.10 0.12 -0.55 8.40 8.30 1pseA9 ALA 61 HA 0.11 0.14 0.73 -0.75 4.34 4.57 1pseA9 ALA 61 HB3 -0.24 0.05 0.19 -0.04 1.41 1.37 1pseA9 GLU 62 H -0.04 0.20 0.20 -0.55 8.60 8.41 1pseA9 GLU 62 HA 0.01 0.10 0.39 -0.75 4.29 4.04 1pseA9 GLU 62 HB2 0.07 -0.03 0.15 -0.04 2.09 2.24 1pseA9 GLU 62 HB3 0.04 0.11 -0.01 -0.04 1.99 2.09 1pseA9 GLU 62 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 1pseA9 GLU 62 HG3 0.04 -0.01 0.02 -0.04 2.34 2.34 1pseA9 HIS 63 H -0.22 0.04 -0.04 -0.55 8.41 7.66 1pseA9 HIS 63 HA 0.04 0.20 0.44 -0.75 4.63 4.55 1pseA9 HIS 63 HB2 0.04 0.06 0.05 -0.04 3.26 3.37 1pseA9 HIS 63 HB3 0.04 0.02 0.09 -0.04 3.20 3.30 1pseA9 HIS 63 HD2 0.08 0.05 -0.28 -0.04 6.97 6.77 1pseA9 HIS 63 HE1 0.06 0.07 0.08 -0.04 7.75 7.92 1pseA9 GLU 64 H -0.43 -0.04 -0.69 -0.55 8.60 6.90 1pseA9 GLU 64 HA 0.04 0.12 0.42 -0.75 4.29 4.12 1pseA9 GLU 64 HB2 -0.08 -0.10 0.10 -0.04 2.09 1.97 1pseA9 GLU 64 HB3 -0.10 -0.06 0.01 -0.04 1.99 1.80 1pseA9 GLU 64 HG2 0.12 0.11 -0.04 -0.04 2.34 2.48 1pseA9 GLU 64 HG3 0.16 -0.01 -0.01 -0.04 2.34 2.43 1pseA9 LEU 65 H -0.04 0.31 -0.49 -0.55 8.37 7.61 1pseA9 LEU 65 HA -0.08 0.10 0.70 -0.75 4.35 4.32 1pseA9 LEU 65 HB2 0.01 0.10 0.00 -0.04 1.64 1.71 1pseA9 LEU 65 HB3 -0.00 -0.10 -0.14 -0.04 1.64 1.36 1pseA9 LEU 65 HG 0.02 0.01 -0.29 -0.04 1.64 1.33 1pseA9 LEU 65 HD13 0.10 -0.02 -0.21 -0.04 0.93 0.76 1pseA9 LEU 65 HD23 0.02 -0.02 -0.23 -0.04 0.89 0.63 1pseA9 GLU 66 H -0.02 0.29 -0.02 -0.55 8.60 8.30 1pseA9 GLU 66 HA 0.01 0.25 0.85 -0.75 4.29 4.64 1pseA9 GLU 66 HB2 0.00 0.10 -0.01 -0.04 2.09 2.14 1pseA9 GLU 66 HB3 -0.00 -0.16 0.25 -0.04 1.99 2.04 1pseA9 GLU 66 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.17 1pseA9 GLU 66 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 1pseA9 VAL 67 H 0.01 0.31 -0.06 -0.55 8.24 7.95 1pseA9 VAL 67 HA -0.01 -0.01 0.45 -0.75 4.13 3.81 1pseA9 VAL 67 HB 0.00 0.08 0.20 -0.04 2.12 2.36 1pseA9 VAL 67 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 1pseA9 VAL 67 HG23 0.01 -0.03 0.08 -0.04 0.95 0.96 1pseA9 VAL 68 H -0.01 0.28 0.50 -0.55 8.24 8.46 1pseA9 VAL 68 HA -0.01 0.18 0.82 -0.75 4.13 4.37 1pseA9 VAL 68 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 1pseA9 VAL 68 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.85 1pseA9 VAL 68 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.91 1pseA9 GLY 69 H -0.02 0.20 0.18 -0.55 8.43 8.24 1pseA9 GLY 69 HA2 -0.02 0.13 0.29 -0.51 4.01 3.90 1pseA9 GLY 69 HA3 -0.02 -0.13 0.28 -0.51 4.01 3.64